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Updated: Jun 1, 2026

Characterization of Thermal Transport in One-dimensional Solid Materials
Published on: January 26, 2014
Development of a new variational approach for thermal density matrices
Tapta Kanchan Roy1, M Durga Prasad
1School of Chemistry, University of Hyderabad, Hyderabad 500 046, India.
Abstract:
A McLachlan-type variational principle is derived for thermal density matrices. In this approach, the trace of the mean square of the differences between the derivatives of the exact and model density matrices is minimized with respect to the parameters in the model Hamiltonian. Applications to model anharmonic systems in the independent particle model show that the method can provide thermodynamic state functions accurately (within 5% of the converged basis set results) and at the same level of accuracy as the results using Feynman-Gibbs-Bogoliubov variational principle at this level of approximation.
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